1-[(1S,4S)-5-acetyl-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;1-[(4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;1-[(1S,4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one

C91H94N18O7 — CID 160707082

About 1-[(1S,4S)-5-acetyl-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;1-[(4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;1-[(1S,4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one

1-[(1S,4S)-5-acetyl-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;1-[(4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;1-[(1S,4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one (PubChem CID 160707082) has the molecular formula C91H94N18O7 and a molecular weight of 1551.87 g/mol. Its IUPAC name is 1-[(1S,4S)-5-acetyl-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;1-[(4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;1-[(1S,4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one.

Molecular Properties

• Compound Name: 1-[(1S,4S)-5-acetyl-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;1-[(4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;1-[(1S,4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one
• PubChem CID: 160707082
• Molecular Formula: C91H94N18O7
• Molecular Weight: 1551.87 g/mol
• Exact Mass: 1550.76
• IUPAC Name: 1-[(1S,4S)-5-acetyl-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;1-[(4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;1-[(1S,4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one
• SMILES: C=CC(=O)N1C(c2nc(-c3ccc(C(C)(O)c4ccccc4)cc3)c3c(N)nccn23)[C@@H]2C[C@H]1CN2C(C)=O.C=CC(=O)N1C2C[C@@H](C1c1nc(-c3ccc(C(C)(O)c4ccccc4)cc3)c3c(N)nccn13)N(C)C2.CC#CC(=O)N1C(c2nc(-c3ccc(C(C)(O)c4ccccc4)cc3)c3c(N)nccn23)[C@@H]2C[C@H]1CN2C(C)C
• InChI: InChI=1S/C32H34N6O2.C30H30N6O3.C29H30N6O2/c1-5-9-26(39)38-24-18-25(37(19-24)20(2)3)28(38)31-35-27(29-30(33)34-16-17-36(29)31)21-12-14-23(15-13-21)32(4,40)22-10-7-6-8-11-22;1-4-24(38)36-22-16-23(35(17-22)18(2)37)26(36)29-33-25(27-28(31)32-14-15-34(27)29)19-10-12-21(13-11-19)30(3,39)20-8-6-5-7-9-20;1-4-23(36)35-21-16-22(33(3)17-21)25(35)28-32-24(26-27(30)31-14-15-34(26)28)18-10-12-20(13-11-18)29(2,37)19-8-6-5-7-9-19/h6-8,10-17,20,24-25,28,40H,18-19H2,1-4H3,(H2,33,34);4-15,22-23,26,39H,1,16-17H2,2-3H3,(H2,31,32);4-15,21-22,25,37H,1,16-17H2,2-3H3,(H2,30,31)/t24-,25-,28?,32?;22-,23-,26?,30?;21?,22-,25?,29?/m000/s1
• InChIKey: RRJDVSHFYJCINP-WCSRDVIXSA-N
• XLogP: 10.66
• TPSA: 317.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1551.87
LogP ≤ 5	10.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4S)-5-acetyl-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;1-[(4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;1-[(1S,4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one?

The IUPAC name of 1-[(1S,4S)-5-acetyl-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;1-[(4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;1-[(1S,4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one (CID 160707082) is 1-[(1S,4S)-5-acetyl-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;1-[(4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;1-[(1S,4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one.

What is the SMILES notation for 1-[(1S,4S)-5-acetyl-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;1-[(4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;1-[(1S,4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one?

The canonical SMILES for 1-[(1S,4S)-5-acetyl-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;1-[(4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;1-[(1S,4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one is C=CC(=O)N1C(c2nc(-c3ccc(C(C)(O)c4ccccc4)cc3)c3c(N)nccn23)[C@@H]2C[C@H]1CN2C(C)=O.C=CC(=O)N1C2C[C@@H](C1c1nc(-c3ccc(C(C)(O)c4ccccc4)cc3)c3c(N)nccn13)N(C)C2.CC#CC(=O)N1C(c2nc(-c3ccc(C(C)(O)c4ccccc4)cc3)c3c(N)nccn23)[C@@H]2C[C@H]1CN2C(C)C.

What is the InChIKey of 1-[(1S,4S)-5-acetyl-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;1-[(4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;1-[(1S,4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one?

The InChIKey is RRJDVSHFYJCINP-WCSRDVIXSA-N. The full InChI is InChI=1S/C32H34N6O2.C30H30N6O3.C29H30N6O2/c1-5-9-26(39)38-24-18-25(37(19-24)20(2)3)28(38)31-35-27(29-30(33)34-16-17-36(29)31)21-12-14-23(15-13-21)32(4,40)22-10-7-6-8-11-22;1-4-24(38)36-22-16-23(35(17-22)18(2)37)26(36)29-33-25(27-28(31)32-14-15-34(27)29)19-10-12-21(13-11-19)30(3,39)20-8-6-5-7-9-20;1-4-23(36)35-21-16-22(33(3)17-21)25(35)28-32-24(26-27(30)31-14-15-34(26)28)18-10-12-20(13-11-18)29(2,37)19-8-6-5-7-9-19/h6-8,10-17,20,24-25,28,40H,18-19H2,1-4H3,(H2,33,34);4-15,22-23,26,39H,1,16-17H2,2-3H3,(H2,31,32);4-15,21-22,25,37H,1,16-17H2,2-3H3,(H2,30,31)/t24-,25-,28?,32?;22-,23-,26?,30?;21?,22-,25?,29?/m000/s1.

What are the key properties of 1-[(1S,4S)-5-acetyl-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;1-[(4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;1-[(1S,4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one?

1-[(1S,4S)-5-acetyl-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;1-[(4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;1-[(1S,4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one has a molecular weight of 1551.87 g/mol, XLogP of 10.66, 15 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,4S)-5-acetyl-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;1-[(4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;1-[(1S,4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one is sourced from PubChem (CID 160707082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).